3-[(1S,4R,5R,8S,9S,10R,11S,12R,13R)-10,11-dihydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
| Internal ID | 93862e7c-8d75-4a68-8bf3-a43d9f9275c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[(1S,4R,5R,8S,9S,10R,11S,12R,13R)-10,11-dihydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| SMILES (Canonical) | CC1=COC(=C1)CC(C)C2CCC3(C2(CCC45C3C(C(C(C4(C5)CCC(=O)O)C(=C)CO)O)O)C)C |
| SMILES (Isomeric) | CC1=COC(=C1)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3[C@H]([C@H]([C@H]([C@]4(C5)CCC(=O)O)C(=C)CO)O)O)C)C |
| InChI | InChI=1S/C30H44O6/c1-17-12-20(36-15-17)13-18(2)21-6-8-28(5)26-25(35)24(34)23(19(3)14-31)29(9-7-22(32)33)16-30(26,29)11-10-27(21,28)4/h12,15,18,21,23-26,31,34-35H,3,6-11,13-14,16H2,1-2,4-5H3,(H,32,33)/t18-,21-,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1 |
| InChI Key | ZHWLZHJNDCXVHJ-XLVDPREXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,4R,5R,8S,9S,10R,11S,12R,13R)-10,11-dihydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b0fbba60-8713-11ee-aa4c-59bc1d7a22ad.jpg "2D Structure of 3-[(1S,4R,5R,8S,9S,10R,11S,12R,13R)-10,11-dihydroxy-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.54% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.95% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.25% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.84% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.74% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.43% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.36% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.69% | 93.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.97% | 93.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.85% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.11% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Gardenia obtusifolia |
| PubChem | 163018804 |
| LOTUS | LTS0033189 |
| wikiData | Q105376064 |